[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

C19H15ClN4O6 — CID 18229686

IUPAC[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H15ClN4O6/c1-11(18(26)23-16-10-14(24(28)29)6-7-15(16)20)30-19(27)12-2-4-13(5-3-12)22-17(25)8-9-21/h2-7,10-11H,8H2,1H3,(H,22,25)(H,23,26)
InChIKeyOVOXNASAYMUASP-UHFFFAOYSA-N
MW430.80 g/mol
LogP3.28
Rot. Bonds7

About [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 18229686) has the molecular formula C19H15ClN4O6 and a molecular weight of 430.80 g/mol. Its IUPAC name is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID18229686
Molecular FormulaC19H15ClN4O6
Molecular Weight430.80 g/mol
Exact Mass430.07
IUPAC Name[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C19H15ClN4O6/c1-11(18(26)23-16-10-14(24(28)29)6-7-15(16)20)30-19(27)12-2-4-13(5-3-12)22-17(25)8-9-21/h2-7,10-11H,8H2,1H3,(H,22,25)(H,23,26)
InChIKeyOVOXNASAYMUASP-UHFFFAOYSA-N
XLogP3.28
TPSA151.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.80
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 55380391
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 45352576
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-sulfamoylbenzoate
CID 2632962
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808218
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 2511466
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 55326412
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518670
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506879
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 51466786
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515304

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate (CID 18229686) is [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is CC(OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is OVOXNASAYMUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O6/c1-11(18(26)23-16-10-14(24(28)29)6-7-15(16)20)30-19(27)12-2-4-13(5-3-12)22-17(25)8-9-21/h2-7,10-11H,8H2,1H3,(H,22,25)(H,23,26).
What are the key properties of [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate?
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 430.80 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 18229686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).